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ASINEX-ZINC04971216

 MMsINC code: MMs00418887
Type: Neutral
Formula: C15H13ClN2OS
SMILES:   Clc1ccccc1CNC(=O)c1n(c2c(scc2)c1)C
InChI:   InChI=1/C15H13ClN2OS/c1-18-12-6-7-20-14(12)8-13(18)15(19)17-9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=29.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.801 g/mol  logS: -3.99258  SlogP: 4.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530947  Sterimol/B1: 2.14165  Sterimol/B2: 3.72509  Sterimol/B3: 4.40295
  Sterimol/B4: 7.23158  Sterimol/L: 15.787 
 
 Surface and Volume Properties
  Accessible surface: 518.408  Positive charged surface: 255.821  Negative charged surface: 262.588  Volume: 274.5
  Hydrophobic surface: 473.722  Hydrophilic surface: 44.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.